Materials Modelling

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An overview and links to resources, publications and reports are provided below. Please use the contact form for requesting any of the reports or asking for further information.

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Materials Modelling Software Market

This market research report delineates materials modelling from the wider Computer-Aided Engineering and Cheminformatics markets that have been the subject of numerous studies. Based on data gathered about 72 software companies and codes we arrive at a market size of €339.5m, with roughly 75%/25% share due to continuum and discrete (electronic/atomistic/mesoscopic) modelling, respectively.

Strategies for industry to engage in materials modelling

A White Paper providing background and methodology of how to integrate materials modelling into R&D for maximum business impact. In includes maturity assessment and tools for impact analysis and benefits management.

Materials Modelling Maturity Survey

The survey serves as a self-assessment tool for determining the maturity levels of materials modelling adoption and use within an organisation. Results can be compared with average industry results reported in the Strategies for industry to engage in materials modelling White Paper.

European Materials & Modelling Ontology (EMMO)

EMMO is developed and distributed with a Creative Commons licence via a GitHub repository

A Reference Language and Ontology for Materials Modelling and Interoperability

This paper was produced for the 2019 NAFEMS World Congress in Quebec Canada

Interoperability of models, software and data is needed to facilitate an integrated approach to materials design and product improvement. Thus, the EMMC facilitated the elaboration of a CEN Workshop Agreement: Materials modelling – Terminology, classification and metadata to establish a reference terminology for materials modelling.

Furthermore, EMMC has been supporting the development of a general and widely applicable semantic basis for the representation of materials and their modelling: the European Materials & Modelling Ontology (EMMO). The aim of EMMO is to be generic and to provide a common ground for describing materials, models and data that can be adapted by all domains.

EMMO is designed to pave the road for semantic (rather than purely syntactic) interoperability. It can be used as the foundation for implementation of standards and open interfaces connecting different codes and models based on their fundamental characteristics.

Business models and sustainability for materials modelling software

A White Paper providing background of the materials modelling software market and a discussion of business models currently used in the industry, based on a number of interviews as well as workshops. It elaborates on attributes of software sustainment (Users and Communities, Software Development, Product Management, Revenue Generation) for materials modelling software.

Polymer Graphene Composites Case Study

This case study demonstrates how the thermal conductivity of polymer matrix is modified by adding graphene sheets. In particular, the study considers the effect of dispersion and aggregation of graphene sheets on thermal conductivity. The case study is the result of a collaboration with JSOL and e-Xstream engineering, combining the capabilities of the J-OCTA and Digimat-FE softwares in a multiscale workflow.

The scientific software industry: a general overview

The report provides an overview of the scientific software industry, its sectors, drivers, requirements and business models, and in particular addresses the following topics:

  1. The structure of the software industry.
  2. Requirements for software development: in-house and through collaboration.
  3. Routes to market for scientific software, e.g. via software houses or direct licensing into specific industries.
  4. Commercialisation requirements: standards, IP ownership, licensing schemes.
  5. Warranty and liability issues.

The Economic Impact of Materials Modelling

A study investigating how materials modelling impacts industrial research and innovation, competitiveness and profitability, including qualitative and quantitative performance indicators based on a survey of industrial users of materials modelling.

Industry Case Studies: combining discrete and continuum modelling to address industrial R&D challenges (includes impact evaluation) (2015)

Industry Interactions of the Electronic Structure Research Community in Europe (2014)

Report carried out on behalf of the Psi-k network of the European ab initio research community and the CECAM-UK-JCMaxwellNode. Published by Goldbeck Consulting, January 2014.

The Economic Impact of Molecular Modelling

The evidence for economic impact of molecular modelling of chemicals and materials is investigated, including the mechanisms by which impact is achieved and how it is measured.

Towards a Roadmap for Engineering and Upscaling

A discussion document of key topics for Engineering & Upscaling. It summarises findings from a Cluster of European FP7 projects and identifies barriers, requirements and potential actions for taking research outcomes to commercialisation.

Materials Modelling: Where do we want to go?

The first report of the European Materials Modeling Council. It is part of the development of a European Commission Policy for Advanced Materials and Nanotechnology Modelling, Simulation and Design. The report was put together with the support of Goldbeck Consulting in the context of a one day meeting of stakeholders from the EU’s materials modelling community held in Brussels on 27th February 2014.

Simulation and optimisation of composite materials and products

Esteco Technical Focus article providing and overview of the field and case examples.

Optimisation in Composite Materials Modelling and Simulation

White Paper by Danilo Di Stefano (ESTECO Spa) and Gerhard Goldbeck (2012)

Optimised Workflows for Composite Design

Improving the efficiency of complex material design and optimization; increasing the performance of composite parts and tuning the final property profile. Gerhard Goldbeck (Goldbeck Consulting), Jan Seyfarth, Benoit Bidaine (e-Xstream Engineering), Danilo Di Stefano (ESTECO SpA). Enginsoft Newsletter Year 9 (3), p 14 (2012)

Solid Form Informatics for pharmaceuticals and agrochemicals: Knowledge-based substance development and risk assessment.

Gerhard Goldbeck (Goldbeck Consulting Ltd), Elna Pidcock and Colin Groom (CCDC) (2011)
The White Paper introduces a knowledge based approach to improving effectiveness, quality and risk assessment in the development of solid formulations of drugs, agrochemicals and molecular materials.

Industrial Applications of Molecular Simulations

Marc Meunier (Ed.),  Foreword by Gerhard Goldbeck (pp iX-Xi, see ‘look inside’), Nov 2011.
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.